Ethyl 4-Fluorocinnamate - ≥98%(GC) , CAS No.352-03-4

CAS: 352-03-4 Cat. No.: E156283 Fórmula: C₁₁H₁₁FO₂ Peso molecular: 194.21

GRADE & PURITY ≥98%(GC)

Synonyms

4-Fluorocinnamic Acid Ethyl Ester

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

4-Fluorocinnamic Acid Ethyl Ester

Especificações e pureza

≥98%(GC)

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%(GC)

Nomes e identificadores

• Pubchem Sid: 504763782
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763782
• Sorrisos canónicos: CCOC(=O)C=CC1=CC=C(C=C1)F
• IUPAC Name: ethyl (E)-3-(4-fluorophenyl)prop-2-enoate
• InChIKey: UNAXNPTZJKKUGO-VMPITWQZSA-N
• INCHI: 1S/C11H11FO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8H,2H2,1H3/b8-5+
• SMILES isoméricas: CCOC(=O)/C=C/C1=CC=C(C=C1)F
• Peso molecular: 194.21
• Reaxy-Rn: 2575843
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2575843&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Cinnamic acids and derivatives
      • Subclass Cinnamic acid esters

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Styrenes Fluorobenzenes Fatty acid esters Aryl fluorides Enoate esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid ester - Styrene - Fatty acid ester - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organofluoride - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mecanismos de ação

Propriedades químicas e físicas

• Sensibilidade: Heat Sensitive
• Ponto de inflamação (°C): 113 °C
• Ponto de ebulição (°C): 131°C/5mmHg(lit.)
• Ponto de fusão (°C): 34 °C
• Peso molecular: 194.200 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 194.074 Da
• Monoisotopic Mass: 194.074 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 205.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1